295
  Mrv1909 06162015202D          

 24 28  0  0  1  0            999 V2000
    2.3452    0.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -2.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533   -0.7968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.3844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3245   -0.7968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0389   -0.3843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8955   -0.7968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599    0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244    0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955   -1.6219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3245   -1.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954    0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -1.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -1.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -0.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  6  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 23  1  6  0  0  0
  8 14  1  0  0  0  0
  8 24  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00295

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

> <INCHI_KEY>
BQJCRHHNABKAKU-KBQPJGBKSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.3377

> <EXACT_MASS>
285.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9921065862958437

> <JCHEM_AVERAGE_POLARIZABILITY>
29.94138097535341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-10,14-diol

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8952108197005768

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.783109642505979

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.255609777844809

> <JCHEM_PKA_STRONGEST_BASIC>
9.121584985349962

> <JCHEM_POLAR_SURFACE_AREA>
52.93

> <JCHEM_REFRACTIVITY>
80.12240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexamethasone phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00295

> <SECONDARY_ACCESSION_NUMBERS>
APRD00215; DB05354

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Morphine

> <SYNONYMS>
(−)-morphine; (5alpha,6alpha)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol; (5alpha,6alpha)-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol; (5R,6S,9R,13S,14R)-4,5-epoxy-N-methyl-7-morphinen-3,6-diol; (5α,6α)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol; (5α,6α)-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol; (7R,7AS,12bs)-3-methyl-2,3,4,4a,7,7a-hexahydro-1H-4,12-methano[1]benzofuro[3,2-e]isoquinoline-7,9-diol; Anhydrous morphine; Morfina; Morphia; Morphin; Morphine; Morphinum; Morphium

> <PRODUCTS>
Arymo ER; Astramorph; Astramorph PF; Avinza; Bar-morphine SR; DepoDur; Doloral Sirop; Duramorph; Embeda; Infumorph 200; Infumorph 200/Infumorph 500; Infumorph 500; Kadian; Kadian ER; M-ediat; M-eslon; M.O.S. 10 Syrup 10mg/ml; M.O.S. 10 Tablets 10mg; M.O.S. 20 Concentrate 20mg/ml; M.O.S. SR Tablets 30mg; M.O.S. SR Tablets 60mg; M.O.S. Sulphate 10mg Tab; M.O.S. Sulphate 25mg Tab; M.O.S. Sulphate 50mg Tab; M.O.S. Sulphate 5mg Tab; M.O.S. Syrup 1.0 mg/ml; M.O.S. Syrup 5mg/ml; M.O.S.- 10; M.O.S.- 20; M.O.S.- 30; M.O.S.-20 Tab 20mg; M.O.S.-40 Tab 40mg; M.O.S.-50 Concentrate Liq 50mg/ml; M.O.S.-60 Tab 60mg; MS Contin; Mitigo; MorphaBond; MorphaBond ER; Morphine Extra-forte; Morphine Forte; Morphine Hp 25 - 25mg/ml; Morphine Hp 50; Morphine Lp Epidural; Morphine SR; Morphine Sulfate; Morphine Sulfate ER; Morphine Sulfate Extended Release; Morphine Sulfate Extended-Release; Morphine Sulfate Extended-release; Morphine Sulfate Inj 10mg/ml USP; Morphine Sulfate Inj 15mg/ml USP; Morphine Sulfate Inj 1mg/ml USP; Morphine Sulfate Inj 2mg/ml USP; Morphine Sulfate Inj 5mg/ml USP; Morphine Sulfate Injection; Morphine Sulfate Injection BP; Morphine Sulfate Injection Epidural; Morphine Sulfate Injection Sdz; Morphine Sulfate Injection USP; Morphine Sulfate Injection, USP; Morphine Sulfate Oral Solution; Morphine Sulfate Oral Solution CII; Morphine Sulphate Inj 1mg/ml BP; Morphine Sulphate Injection 1mg/ml; Morphine Sulphate Injection 2mg/ml; Morphine Sulphate Injection 50mg/ml; Morphine Sulphate Injection B.P. 25mg/ml; Morphine Sulphate Injection B.P. 50mg/ml; Morphine Sulphate Injection Bp 2mg/ml; Morphine Sulphate Injection, USP; Morphine Sulphate Injection, USP Liq50mg/ml; Morphine Sulphate Injection,usp Liq 1.1mg/ml; Morphine sulfate; Morphine sulfate solution; Morphine-epd; Ms Contin; Ms Contin CR; Ms Contin Suppositories - 100mg; Ms Contin Suppositories - 200mg; Ms Contin Suppositories - 30mg; Ms Contin Suppositories - 60mg; Ms Contin Tablets; Ms Contin XL Capsules; Ms Ir Sup 10mg; Ms Ir Sup 20mg; Ms Ir Sup 30mg; Ms.ir; Ntp-morphine SR; Opium; Opium Tincture; Opium Tincture Deodorized; Oramorph SR Sustained Release; Oramorph SR Tablets 100mg; Oramorph SR Tablets 30mg; Oramorph SR Tablets 60mg; PMS-morphine Sulfate SR 100 mg; PMS-morphine Sulfate SR 15 mg; PMS-morphine Sulfate SR 200 mg; PMS-morphine Sulfate SR 30 mg; PMS-morphine Sulfate SR 60 mg; Paregoric; Ratio-morphine; Roxanol; Sandoz Morphine SR; Statex Dps 50mg/ml; Statex Drops 20mg/ml; Statex Suppositories 20mg; Statex Suppositories 30mg; Statex Suppositories 5mg; Statex Syrup 10mg/ml; Statex Syrup 1mg/ml; Statex Syrup 5mg/ml; Statex Tab 10mg; Statex Tab 5mg; Statex Tablet 25mg; Statex Tablets 50mg; Statex-suppositories 10mg; Teva-morphine SR; Zomorph

> <INTERNATIONAL_BRANDS>
Kapanol; MSIR; Oramorph

> <SALTS>
Morphine acetate; Morphine hydrochloride; Morphine hydrochloride trihydrate; Morphine mesylate; Morphine nitrate; Morphine phosphate; Morphine sulfate; Morphine sulfate pentahydrate; Morphine tartrate

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